6-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyridin-3-ol

• ChemBase ID: 42178
• Molecular Formular: C8H8F3NO2
• Molecular Mass: 207.1498296
• Monoisotopic Mass: 207.05071316
• SMILES: c1c(nc(c(c1)O)C(O)C(F)(F)F)C
• Canonical SMILES: Cc1ccc(c(n1)C(C(F)(F)F)O)O
• InChI: InChI=1S/C8H8F3NO2/c1-4-2-3-5(13)6(12-4)7(14)8(9,10)11/h2-3,7,13-14H,1H3
• InChIKey: BWSYNBIGBLNASM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyridin-3-ol
• IUPAC Traditional name: 6-methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)pyridin-3-ol
• Synonyms: 6-Methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinol; 3-Hydroxy-2-(1-hydroxy-2,2,2-trifluoroethyl)-6-methylpyridine; 6-Methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinol

Database IDs

• CAS Number: 344776-71-2
• MDL Number: MFCD03425809
• PubChem SID: 162046941
• PubChem CID: 2783068

CALCULATED PROPERTIES

• Acid pKa: 9.290433
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.923581
• LogD (pH = 7.4): 1.0565755
• Log P: 1.0645529
• Molar Refractivity: 41.9626 cm^3
• Polarizability: 15.672302 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 141 °C; 138-141°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%